# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5adcb720-0505-40f3-8a33-12a0759ad447/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for K3NaSn3Se8 / P4/nbm (125) / materials id 628185](https://mdr.nims.go.jp/datasets/2d0c67ed-fc90-40e4-bf4b-a652eb57db2c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nbm" number: 125 Hall_symbol: "P 4 2 -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.104029649999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.104029649999999, 0.000000000000000 ] # b - 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symbol: Se # 108 coordinates: [ 0.583611075000000, 0.833611075000000, 0.376533720000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.092212225000000, 0.157787775000000, 0.146747720000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.592212225000000, 0.157787775000000, 0.146747720000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.092212225000000, 0.657787775000000, 0.146747720000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.592212225000000, 0.657787775000000, 0.146747720000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.083611075000000, 0.166388925000000, 0.623466280000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.583611075000000, 0.166388925000000, 0.623466280000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.083611075000000, 0.666388925000000, 0.623466280000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.583611075000000, 0.666388925000000, 0.623466280000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.157787775000000, 0.092212225000000, 0.853252280000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 118 coordinates: [ 0.657787775000000, 0.092212225000000, 0.853252280000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 119 coordinates: [ 0.157787775000000, 0.592212225000000, 0.853252280000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 120 coordinates: [ 0.657787775000000, 0.592212225000000, 0.853252280000000 ] mass: 78.960000 reduced_to: 117born_effective_charge:- # 1 (K) - [ 1.393539000000000, -0.116947350000000, 0.000000000000000 ] - [ 0.116947350000000, 1.393539000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.630969040000000 ]- # 2 (K) - [ 1.393539000000000, 0.116947350000000, 0.000000000000000 ] - [ -0.116947350000000, 1.393539000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.630969040000000 ]- # 3 (K) - [ 1.393539000000000, -0.116947350000000, 0.000000000000000 ] - [ 0.116947350000000, 1.393539000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.630969040000000 ]- # 4 (K) - [ 1.393539000000000, 0.116947350000000, 0.000000000000000 ] - [ -0.116947350000000, 1.393539000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.630969040000000 ]- # 5 (K) - [ 1.285112710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.285112710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.157748610000000 ]- # 6 (K) - [ 1.285112710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.285112710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.157748610000000 ]- # 7 (Na) - [ 0.934445730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.934445730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.196339900000000 ]- # 8 (Na) - [ 0.934445730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.934445730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.196339900000000 ]- # 9 (Sn) - [ 2.805504470000000, -0.298106300000000, 0.000000000000000 ] - [ -0.298106300000000, 2.805504470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.587581940000000 ]- # 10 (Sn) - [ 2.805504470000000, 0.298106300000000, 0.000000000000000 ] - [ 0.298106300000000, 2.805504470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.587581940000000 ]- # 11 (Sn) - [ 2.805504470000000, 0.298106300000000, 0.000000000000000 ] - [ 0.298106300000000, 2.805504470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.587581940000000 ]- # 12 (Sn) - [ 2.805504470000000, -0.298106300000000, 0.000000000000000 ] - [ -0.298106300000000, 2.805504470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.587581940000000 ]- # 13 (Sn) - [ 1.880622350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.880622350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.013009800000000 ]- # 14 (Sn) - [ 1.880622350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.880622350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.013009800000000 ]- # 15 (Se) - [ -1.238005370000000, -0.051801050000000, -0.452947710000000 ] - [ -0.051801050000000, -1.238005370000000, -0.452947710000000 ] - [ -0.293104720000000, -0.293104720000000, -1.335618660000000 ]- # 16 (Se) - [ -1.886561560000000, -0.409478350000000, -0.034913830000000 ] - [ -0.409478350000000, -1.886561560000000, -0.034913830000000 ] - [ -0.222477240000000, -0.222477240000000, -2.115431410000000 ]- # 17 (Se) - [ -1.238005370000000, -0.051801050000000, 0.452947710000000 ] - [ -0.051801050000000, -1.238005370000000, 0.452947710000000 ] - [ 0.293104720000000, 0.293104720000000, -1.335618660000000 ]- # 18 (Se) - [ -1.238005370000000, 0.051801050000000, 0.452947710000000 ] - [ 0.051801050000000, -1.238005370000000, -0.452947710000000 ] - [ 0.293104720000000, -0.293104720000000, -1.335618660000000 ]- # 19 (Se) - [ -1.886561560000000, 0.409478350000000, -0.034913830000000 ] - [ 0.409478350000000, -1.886561560000000, 0.034913830000000 ] - [ -0.222477240000000, 0.222477240000000, -2.115431410000000 ]- # 20 (Se) - [ -1.886561560000000, -0.409478350000000, 0.034913830000000 ] - [ -0.409478350000000, -1.886561560000000, 0.034913830000000 ] - [ 0.222477240000000, 0.222477240000000, -2.115431410000000 ]- # 21 (Se) - [ -1.886561560000000, 0.409478350000000, -0.034913830000000 ] - [ 0.409478350000000, -1.886561560000000, 0.034913830000000 ] - [ -0.222477240000000, 0.222477240000000, -2.115431410000000 ]- # 22 (Se) - [ -1.886561560000000, -0.409478350000000, -0.034913830000000 ] - [ -0.409478350000000, -1.886561560000000, -0.034913830000000 ] - [ -0.222477240000000, -0.222477240000000, -2.115431410000000 ]- # 23 (Se) - [ -1.238005370000000, 0.051801050000000, -0.452947710000000 ] - [ 0.051801050000000, -1.238005370000000, 0.452947710000000 ] - [ -0.293104720000000, 0.293104720000000, -1.335618660000000 ]- # 24 (Se) - [ -1.886561560000000, -0.409478350000000, 0.034913830000000 ] - [ -0.409478350000000, -1.886561560000000, 0.034913830000000 ] - [ 0.222477240000000, 0.222477240000000, -2.115431410000000 ]- # 25 (Se) - [ -1.238005370000000, 0.051801050000000, -0.452947710000000 ] - [ 0.051801050000000, -1.238005370000000, 0.452947710000000 ] - [ -0.293104720000000, 0.293104720000000, -1.335618660000000 ]- # 26 (Se) - [ -1.238005370000000, -0.051801050000000, 0.452947710000000 ] - [ -0.051801050000000, -1.238005370000000, 0.452947710000000 ] - [ 0.293104720000000, 0.293104720000000, -1.335618660000000 ]- # 27 (Se) - [ -1.238005370000000, -0.051801050000000, -0.452947710000000 ] - [ -0.051801050000000, -1.238005370000000, -0.452947710000000 ] - [ -0.293104720000000, -0.293104720000000, -1.335618660000000 ]- # 28 (Se) - [ -1.886561560000000, 0.409478350000000, 0.034913830000000 ] - [ 0.409478350000000, -1.886561560000000, -0.034913830000000 ] - [ 0.222477240000000, -0.222477240000000, -2.115431410000000 ]- # 29 (Se) - [ -1.238005370000000, 0.051801050000000, 0.452947710000000 ] - 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